################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18420 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 18420 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.777 0.007 . 2 . . . A 1 GLY HA2 . 18420 1 2 . 1 1 1 1 GLY HA3 H 1 3.777 0.007 . 2 . . . A 1 GLY HA3 . 18420 1 3 . 1 1 2 2 ILE H H 1 8.590 0.001 . 1 . . . A 2 ILE H . 18420 1 4 . 1 1 2 2 ILE HA H 1 4.269 0.001 . 1 . . . A 2 ILE HA . 18420 1 5 . 1 1 3 3 GLY H H 1 8.591 0.000 . 1 . . . A 3 GLY H . 18420 1 6 . 1 1 3 3 GLY HA2 H 1 4.021 0.114 . 2 . . . A 3 GLY HA2 . 18420 1 7 . 1 1 3 3 GLY HA3 H 1 4.021 0.114 . 2 . . . A 3 GLY HA3 . 18420 1 8 . 1 1 4 4 LYS H H 1 7.854 0.008 . 1 . . . A 4 LYS H . 18420 1 9 . 1 1 4 4 LYS HA H 1 4.138 0.002 . 1 . . . A 4 LYS HA . 18420 1 10 . 1 1 5 5 PHE H H 1 7.897 0.005 . 1 . . . A 5 PHE H . 18420 1 11 . 1 1 5 5 PHE HA H 1 4.501 0.001 . 1 . . . A 5 PHE HA . 18420 1 12 . 1 1 6 6 LEU H H 1 8.056 0.002 . 1 . . . A 6 LEU H . 18420 1 13 . 1 1 6 6 LEU HA H 1 4.019 0.001 . 1 . . . A 6 LEU HA . 18420 1 14 . 1 1 7 7 HIS H H 1 8.196 0.001 . 1 . . . A 7 HIS H . 18420 1 15 . 1 1 7 7 HIS HA H 1 4.397 0.001 . 1 . . . A 7 HIS HA . 18420 1 16 . 1 1 8 8 SER H H 1 8.022 0.001 . 1 . . . A 8 SER H . 18420 1 17 . 1 1 8 8 SER HA H 1 4.343 0.003 . 1 . . . A 8 SER HA . 18420 1 18 . 1 1 8 8 SER HB2 H 1 4.044 0.044 . 2 . . . A 8 SER HB2 . 18420 1 19 . 1 1 8 8 SER HB3 H 1 4.044 0.044 . 2 . . . A 8 SER HB3 . 18420 1 20 . 1 1 9 9 ALA H H 1 8.367 0.001 . 1 . . . A 9 ALA H . 18420 1 21 . 1 1 9 9 ALA HA H 1 4.083 0.001 . 1 . . . A 9 ALA HA . 18420 1 22 . 1 1 10 10 LYS H H 1 8.089 0.002 . 1 . . . A 10 LYS H . 18420 1 23 . 1 1 10 10 LYS HA H 1 3.964 0.007 . 1 . . . A 10 LYS HA . 18420 1 24 . 1 1 11 11 LYS H H 1 7.659 0.004 . 1 . . . A 11 LYS H . 18420 1 25 . 1 1 11 11 LYS HA H 1 4.024 0.001 . 1 . . . A 11 LYS HA . 18420 1 26 . 1 1 12 12 PHE H H 1 8.196 0.003 . 1 . . . A 12 PHE H . 18420 1 27 . 1 1 12 12 PHE HA H 1 4.459 0.001 . 1 . . . A 12 PHE HA . 18420 1 28 . 1 1 13 13 GLY H H 1 8.713 0.003 . 1 . . . A 13 GLY H . 18420 1 29 . 1 1 13 13 GLY HA2 H 1 3.824 0.001 . 2 . . . A 13 GLY HA2 . 18420 1 30 . 1 1 13 13 GLY HA3 H 1 3.824 0.001 . 2 . . . A 13 GLY HA3 . 18420 1 31 . 1 1 14 14 LYS H H 1 8.352 0.005 . 1 . . . A 14 LYS H . 18420 1 32 . 1 1 14 14 LYS HA H 1 4.002 0.001 . 1 . . . A 14 LYS HA . 18420 1 33 . 1 1 15 15 ALA H H 1 7.747 0.002 . 1 . . . A 15 ALA H . 18420 1 34 . 1 1 15 15 ALA HA H 1 4.188 0.002 . 1 . . . A 15 ALA HA . 18420 1 35 . 1 1 16 16 PHE H H 1 8.280 0.002 . 1 . . . A 16 PHE H . 18420 1 36 . 1 1 16 16 PHE HA H 1 4.298 0.001 . 1 . . . A 16 PHE HA . 18420 1 37 . 1 1 17 17 VAL H H 1 8.249 0.012 . 1 . . . A 17 VAL H . 18420 1 38 . 1 1 17 17 VAL HA H 1 3.588 0.001 . 1 . . . A 17 VAL HA . 18420 1 39 . 1 1 18 18 GLY H H 1 8.122 0.004 . 1 . . . A 18 GLY H . 18420 1 40 . 1 1 18 18 GLY HA2 H 1 3.870 0.050 . 2 . . . A 18 GLY HA2 . 18420 1 41 . 1 1 18 18 GLY HA3 H 1 3.870 0.050 . 2 . . . A 18 GLY HA3 . 18420 1 42 . 1 1 19 19 GLU H H 1 7.731 0.007 . 1 . . . A 19 GLU H . 18420 1 43 . 1 1 19 19 GLU HA H 1 4.224 0.000 . 1 . . . A 19 GLU HA . 18420 1 44 . 1 1 20 20 ILE H H 1 7.696 0.003 . 1 . . . A 20 ILE H . 18420 1 45 . 1 1 20 20 ILE HA H 1 3.852 0.002 . 1 . . . A 20 ILE HA . 18420 1 46 . 1 1 21 21 MET H H 1 8.168 0.001 . 1 . . . A 21 MET H . 18420 1 47 . 1 1 21 21 MET HA H 1 4.315 0.000 . 1 . . . A 21 MET HA . 18420 1 48 . 1 1 22 22 ASN H H 1 7.905 0.001 . 1 . . . A 22 ASN H . 18420 1 49 . 1 1 22 22 ASN HA H 1 4.744 0.001 . 1 . . . A 22 ASN HA . 18420 1 50 . 1 1 23 23 SER H H 1 7.947 0.001 . 1 . . . A 23 SER H . 18420 1 51 . 1 1 23 23 SER HA H 1 4.186 0.194 . 1 . . . A 23 SER HA . 18420 1 52 . 1 1 23 23 SER HB2 H 1 3.961 0.000 . 2 . . . A 23 SER HB2 . 18420 1 53 . 1 1 23 23 SER HB3 H 1 3.961 0.000 . 2 . . . A 23 SER HB3 . 18420 1 stop_ save_